[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol

C30H37N3O2 — CID 142931750

IUPAC[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol
SMILESCC(C)COc1ccc(C(O)Nc2ccc(N3CCC(NC4Cc5ccccc5C4)C3)cc2)cc1
InChIInChI=1S/C30H37N3O2/c1-21(2)20-35-29-13-7-22(8-14-29)30(34)32-25-9-11-28(12-10-25)33-16-15-26(19-33)31-27-17-23-5-3-4-6-24(23)18-27/h3-14,21,26-27,30-32,34H,15-20H2,1-2H3
InChIKeyWRMPBOLDECUDLY-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.16
Rot. Bonds9

About [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol

[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol (PubChem CID 142931750) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol.

Molecular Properties

Compound Name[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol
PubChem CID142931750
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol
SMILESCC(C)COc1ccc(C(O)Nc2ccc(N3CCC(NC4Cc5ccccc5C4)C3)cc2)cc1
InChIInChI=1S/C30H37N3O2/c1-21(2)20-35-29-13-7-22(8-14-29)30(34)32-25-9-11-28(12-10-25)33-16-15-26(19-33)31-27-17-23-5-3-4-6-24(23)18-27/h3-14,21,26-27,30-32,34H,15-20H2,1-2H3
InChIKeyWRMPBOLDECUDLY-UHFFFAOYSA-N
XLogP5.16
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(cyclohexylamino)pyrrolidin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 21105605
[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol
CID 142931129
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 58867261
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-(2-methylpropoxy)phenyl]thiourea
CID 163203512
4-(2-methylpropoxy)-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrrolidin-1-yl]phenyl]benzamide
CID 58866597
N-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]phenyl]-3-phenylpropanamide
CID 26354265
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083
N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 22778353
2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide
CID 21105576
N-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-hydroxymethyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 142931734
[5-(3-methoxyphenyl)thiophen-2-yl]-[4-[3-(methylamino)pyrrolidin-1-yl]anilino]methanol
CID 142931301
N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668902

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol?
The IUPAC name of [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol (CID 142931750) is [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol.
What is the SMILES notation for [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol?
The canonical SMILES for [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol is CC(C)COc1ccc(C(O)Nc2ccc(N3CCC(NC4Cc5ccccc5C4)C3)cc2)cc1.
What is the InChIKey of [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol?
The InChIKey is WRMPBOLDECUDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-21(2)20-35-29-13-7-22(8-14-29)30(34)32-25-9-11-28(12-10-25)33-16-15-26(19-33)31-27-17-23-5-3-4-6-24(23)18-27/h3-14,21,26-27,30-32,34H,15-20H2,1-2H3.
What are the key properties of [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol?
[4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol has a molecular weight of 471.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidin-1-yl]anilino]-[4-(2-methylpropoxy)phenyl]methanol is sourced from PubChem (CID 142931750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).